
 SCHEMBL1279249

 50 52  0  0  0  0  0  0  0  0999 V2000
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   -0.0956    7.2115    2.5999 S   0  0  0  0  0
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    2.3931    6.0333    2.4200 C   0  0  0  0  0
    3.4768    5.4864    1.7265 C   0  0  0  0  0
    3.4106    5.2873    0.3398 C   0  0  0  0  0
    2.2217    5.6040   -0.3323 C   0  0  0  0  0
    1.1384    6.1520    0.3630 C   0  0  0  0  0
    4.6081    4.7553   -0.4106 C   0  0  0  0  0
    5.1970    5.6785   -1.3947 N   0  0  0  0  0
    5.4466    5.1528   -2.7438 C   0  0  0  0  0
    6.3297    3.9222   -2.7594 C   0  0  0  0  0
    5.8729    2.7233   -3.3275 C   0  0  0  0  0
    6.6754    1.5804   -3.3145 C   0  0  0  0  0
    7.9431    1.6232   -2.7381 C   0  0  0  0  0
    8.4139    2.8107   -2.1822 C   0  0  0  0  0
    7.6152    3.9558   -2.1974 C   0  0  0  0  0
    5.8841    7.1304   -0.9130 S   0  0  0  0  0
    6.2823    7.0107    0.4740 O   0  0  0  0  0
    6.8310    7.5644   -1.9193 O   0  0  0  0  0
    4.5120    8.2665   -0.9939 C   0  0  0  0  0
    4.1003    8.7687   -2.2326 C   0  0  0  0  0
    3.0027    9.6334   -2.2940 C   0  0  0  0  0
    2.3198    9.9950   -1.1228 C   0  0  0  0  0
    2.7696    9.5241    0.1164 C   0  0  0  0  0
    3.8785    8.6773    0.1824 C   0  0  0  0  0
    1.1236   10.8633   -1.2415 C   0  0  0  0  0
    0.6846   11.3287   -2.2768 O   0  0  0  0  0
    0.5182   11.0839   -0.0620 O   0  0  0  0  0
   -2.0313    6.1334    3.5169 H   0  0  0  0  0
   -0.6030    5.0876    3.6445 H   0  0  0  0  0
   -1.4475    5.2693    2.0811 H   0  0  0  0  0
    2.4844    6.2146    3.4884 H   0  0  0  0  0
    4.3908    5.2555    2.2720 H   0  0  0  0  0
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    5.3947    4.4398    0.2862 H   0  0  0  0  0
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    4.8852    2.6661   -3.7792 H   0  0  0  0  0
    6.3110    0.6547   -3.7527 H   0  0  0  0  0
    8.5657    0.7323   -2.7243 H   0  0  0  0  0
    9.4042    2.8467   -1.7346 H   0  0  0  0  0
    8.0008    4.8746   -1.7586 H   0  0  0  0  0
    4.6235    8.4945   -3.1457 H   0  0  0  0  0
    2.6748   10.0200   -3.2578 H   0  0  0  0  0
    2.2544    9.7928    1.0363 H   0  0  0  0  0
    4.2144    8.3157    1.1513 H   0  0  0  0  0
   -0.2595   11.6355   -0.2872 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279249

>  <PubChem CID>
57422371

>  <Formula>
C22H21NO4S2

>  <Molecular Weight>
427.533000

>  <IUPAC Name>
4-[benzyl-[(4-methylsulfanylphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CSC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CSC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO4S2/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
JDKXZMHUOXIPDM-UHFFFAOYSA-N

